PubChemLite - Cycloaltilisin (C26H26O7)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(O2)C4=CC(=C(C=C4OC3C=C(C)C)OC)O)C

InChI

InChI=1S/C26H26O7/c1-12(2)6-7-14-16(27)10-18(29)22-24(30)23-21(8-13(3)4)32-19-11-20(31-5)17(28)9-15(19)26(23)33-25(14)22/h6,8-11,21,27-29H,7H2,1-5H3

InChIKey

RVJOJRVPGYKMQS-UHFFFAOYSA-N

Compound name

2,8,10-trihydroxy-3-methoxy-11-(3-methylbut-2-enyl)-6-(2-methylprop-1-enyl)-6H-chromeno[4,3-b]chromen-7-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	451.17513	208.9
[M+Na]+	473.15707	222.6
[M+NH4]+	468.20167	213.6
[M+K]+	489.13101	217.3
[M-H]-	449.16057	212.3
[M+Na-2H]-	471.14252	207.6
[M]+	450.16730	211.8
[M]-	450.16840	211.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.17513

208.9

[M+Na]+

473.15707

222.6

[M+NH4]+

468.20167

213.6

[M+K]+

489.13101

217.3

[M-H]-

449.16057

212.3

[M+Na-2H]-

471.14252

207.6

[M]+

450.16730

211.8

[M]-

450.16840

211.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Cycloaltilisin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe